CID 466956

Cys-gly-asn-cys(hea)-pro-ile-val

Structural Information

Molecular Formula
C31H53N9O9S2
SMILES
CC[C@H](C)C(C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)C1CCCN1C[C@H]([C@@H]2CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N2)CC(=O)N)NC(=O)C)O
InChI
InChI=1S/C31H53N9O9S2/c1-6-16(4)26(31(49)38-25(15(2)3)27(33)45)39-30(48)21-8-7-9-40(21)12-22(42)19-13-50-51-14-20(35-17(5)41)28(46)34-11-24(44)36-18(10-23(32)43)29(47)37-19/h15-16,18-22,25-26,42H,6-14H2,1-5H3,(H2,32,43)(H2,33,45)(H,34,46)(H,35,41)(H,36,44)(H,37,47)(H,38,49)(H,39,48)/t16-,18-,19-,20-,21?,22+,25-,26?/m0/s1
InChIKey
PWGXRUJZMGWNAK-IVSGABJBSA-N
Compound name
1-[(2R)-2-[(4R,7S,13R)-13-acetamido-7-(2-amino-2-oxoethyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-4-yl]-2-hydroxyethyl]-N-[(3S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

759.34076 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.34804 273.3
[M+Na]+ 782.32998 274.8
[M-H]- 758.33348 269.7
[M+NH4]+ 777.37458 273.3
[M+K]+ 798.30392 263.4
[M+H-H2O]+ 742.33802 246.2
[M+HCOO]- 804.33896 273.7
[M+CH3COO]- 818.35461 276.4
[M+Na-2H]- 780.31543 291.7
[M]+ 759.34021 301.9
[M]- 759.34131 301.9
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.