CID 71597790

Ckkllkkll

Structural Information

Molecular Formula
C51H99N13O10S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)N
InChI
InChI=1S/C51H99N13O10S/c1-30(2)25-39(63-49(71)40(26-31(3)4)61-46(68)37(19-11-15-23-54)58-44(66)35(17-9-13-21-52)57-43(65)34(56)29-75)48(70)60-36(18-10-14-22-53)45(67)59-38(20-12-16-24-55)47(69)62-41(27-32(5)6)50(72)64-42(51(73)74)28-33(7)8/h30-42,75H,9-29,52-56H2,1-8H3,(H,57,65)(H,58,66)(H,59,67)(H,60,70)(H,61,68)(H,62,69)(H,63,71)(H,64,72)(H,73,74)/t34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
InChIKey
CPPRNQFYWPYXHS-UTALAWHWSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1085.7358 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1086.7431 335.3
[M+Na]+ 1108.7250 327.2
[M-H]- 1084.7285 342.1
[M+NH4]+ 1103.7696 336.1
[M+K]+ 1124.6990 326.9
[M+H-H2O]+ 1068.7331 312.2
[M+HCOO]- 1130.7340 334.5
[M+CH3COO]- 1144.7497 335.0
[M+Na-2H]- 1106.7105 382.9
[M]+ 1085.7353 372.6
[M]- 1085.7363 372.6
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.