CID 49768147

Benzoyl-arg-val-leu-tyr[ch2nh]-phe-glu-ala-nle-nh2

Structural Information

Molecular Formula
C56H82N12O11
SMILES
CCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C56H82N12O11/c1-7-8-20-41(48(57)72)64-49(73)35(6)62-51(75)43(26-27-46(70)71)66-53(77)44(31-36-16-11-9-12-17-36)61-32-39(30-37-22-24-40(69)25-23-37)63-54(78)45(29-33(2)3)67-55(79)47(34(4)5)68-52(76)42(21-15-28-60-56(58)59)65-50(74)38-18-13-10-14-19-38/h9-14,16-19,22-25,33-35,39,41-45,47,61,69H,7-8,15,20-21,26-32H2,1-6H3,(H2,57,72)(H,62,75)(H,63,78)(H,64,73)(H,65,74)(H,66,77)(H,67,79)(H,68,76)(H,70,71)(H4,58,59,60)/t35-,39-,41-,42-,43-,44-,45-,47-/m0/s1
InChIKey
ZLLWBTGDLNXUGY-CFKKAHPWSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1098.6226 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1099.6299 334.7
[M+Na]+ 1121.6118 329.0
[M-H]- 1097.6153 343.2
[M+NH4]+ 1116.6564 336.6
[M+K]+ 1137.5858 327.1
[M+H-H2O]+ 1081.6199 307.3
[M+HCOO]- 1143.6208 335.1
[M+CH3COO]- 1157.6365 335.8
[M+Na-2H]- 1119.5973 381.6
[M]+ 1098.6221 376.7
[M]- 1098.6231 376.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.