CID 516526

Nipwsea

Structural Information

Molecular Formula
C37H53N9O12
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CC(=O)N)N
InChI
InChI=1S/C37H53N9O12/c1-4-18(2)30(45-31(51)22(38)15-28(39)48)36(56)46-13-7-10-27(46)35(55)43-25(14-20-16-40-23-9-6-5-8-21(20)23)33(53)44-26(17-47)34(54)42-24(11-12-29(49)50)32(52)41-19(3)37(57)58/h5-6,8-9,16,18-19,22,24-27,30,40,47H,4,7,10-15,17,38H2,1-3H3,(H2,39,48)(H,41,52)(H,42,54)(H,43,55)(H,44,53)(H,45,51)(H,49,50)(H,57,58)/t18-,19-,22-,24-,25-,26-,27-,30-/m0/s1
InChIKey
SSYOOWZVIWQYES-LJNJXTHGSA-N
Compound name
(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

815.38135 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.38863 273.7
[M+Na]+ 838.37057 269.6
[M-H]- 814.37407 277.8
[M+NH4]+ 833.41517 275.3
[M+K]+ 854.34451 272.4
[M+H-H2O]+ 798.37861 249.7
[M+HCOO]- 860.37955 275.3
[M+CH3COO]- 874.39520 277.8
[M+Na-2H]- 836.35602 301.4
[M]+ 815.38080 309.4
[M]- 815.38190 309.4
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.