CID 16073028

Kkkkvvaafyvfv

Structural Information

Molecular Formula
C77H123N17O15
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C77H123N17O15/c1-44(2)61(93-76(107)63(46(5)6)91-70(101)57(32-20-24-40-81)87-69(100)56(31-19-23-39-80)86-68(99)55(30-18-22-38-79)85-67(98)54(82)29-17-21-37-78)74(105)84-48(9)65(96)83-49(10)66(97)88-58(41-50-25-13-11-14-26-50)71(102)89-59(43-52-33-35-53(95)36-34-52)72(103)92-62(45(3)4)75(106)90-60(42-51-27-15-12-16-28-51)73(104)94-64(47(7)8)77(108)109/h11-16,25-28,33-36,44-49,54-64,95H,17-24,29-32,37-43,78-82H2,1-10H3,(H,83,96)(H,84,105)(H,85,98)(H,86,99)(H,87,100)(H,88,97)(H,89,102)(H,90,106)(H,91,101)(H,92,103)(H,93,107)(H,94,104)(H,108,109)/t48-,49-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
InChIKey
UWBVZCTYZZAQBM-IPQLKSHKSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1525.9385 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1526.9458 391.8
[M+Na]+ 1548.9277 376.9
[M-H]- 1524.9312 401.2
[M+NH4]+ 1543.9723 388.5
[M+K]+ 1564.9017 377.8
[M+H-H2O]+ 1508.9358 360.1
[M+HCOO]- 1570.9367 385.0
[M+CH3COO]- 1584.9524 383.7
[M+Na-2H]- 1546.9132 438.7
[M]+ 1525.9380 401.8
[M]- 1525.9390 401.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.