CID 6481231

Shkrawlw

Structural Information

Molecular Formula
C52H74N16O10
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@H](CO)N
InChI
InChI=1S/C52H74N16O10/c1-28(2)19-40(48(74)68-43(51(77)78)21-31-24-60-37-14-7-5-12-34(31)37)67-49(75)41(20-30-23-59-36-13-6-4-11-33(30)36)65-44(70)29(3)62-46(72)39(16-10-18-58-52(55)56)63-47(73)38(15-8-9-17-53)64-50(76)42(22-32-25-57-27-61-32)66-45(71)35(54)26-69/h4-7,11-14,23-25,27-29,35,38-43,59-60,69H,8-10,15-22,26,53-54H2,1-3H3,(H,57,61)(H,62,72)(H,63,73)(H,64,76)(H,65,70)(H,66,71)(H,67,75)(H,68,74)(H,77,78)(H4,55,56,58)/t29-,35-,38-,39-,40-,41-,42-,43-/m0/s1
InChIKey
IOTZQCQRDKCDEK-WZULHDPSSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1082.5774 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1083.5847 322.3
[M+Na]+ 1105.5666 317.8
[M-H]- 1081.5701 325.3
[M+NH4]+ 1100.6112 323.3
[M+K]+ 1121.5406 324.3
[M+H-H2O]+ 1065.5747 294.8
[M+HCOO]- 1127.5756 321.5
[M+CH3COO]- 1141.5913 322.2
[M+Na-2H]- 1103.5521 350.4
[M]+ 1082.5769 361.8
[M]- 1082.5779 361.8
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.