CID 476713

Sqnspivq

Structural Information

Molecular Formula
C36H61N11O14
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N
InChI
InChI=1S/C36H61N11O14/c1-5-17(4)28(34(58)45-27(16(2)3)33(57)42-20(36(60)61)9-11-25(39)51)46-32(56)23-7-6-12-47(23)35(59)22(15-49)44-31(55)21(13-26(40)52)43-30(54)19(8-10-24(38)50)41-29(53)18(37)14-48/h16-23,27-28,48-49H,5-15,37H2,1-4H3,(H2,38,50)(H2,39,51)(H2,40,52)(H,41,53)(H,42,57)(H,43,54)(H,44,55)(H,45,58)(H,46,56)(H,60,61)/t17-,18-,19-,20-,21-,22-,23-,27-,28-/m0/s1
InChIKey
NEJYROMOZNYEKX-NMENVCETSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

871.43994 Da
Monoisotopic Mass

-8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 872.44722 285.9
[M+Na]+ 894.42916 275.5
[M-H]- 870.43266 291.0
[M+NH4]+ 889.47376 285.4
[M+K]+ 910.40310 279.5
[M+H-H2O]+ 854.43720 261.7
[M+HCOO]- 916.43814 285.1
[M+CH3COO]- 930.45379 287.1
[M+Na-2H]- 892.41461 324.6
[M]+ 871.43939 313.6
[M]- 871.44049 313.6
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.