CID 492362

Nh2-e-d-v-v-l-c-tic-oh

Structural Information

Molecular Formula
C38H57N7O12S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C38H57N7O12S/c1-18(2)13-24(33(51)42-26(17-58)37(55)45-16-22-10-8-7-9-21(22)14-27(45)38(56)57)41-35(53)30(19(3)4)44-36(54)31(20(5)6)43-34(52)25(15-29(48)49)40-32(50)23(39)11-12-28(46)47/h7-10,18-20,23-27,30-31,58H,11-17,39H2,1-6H3,(H,40,50)(H,41,53)(H,42,51)(H,43,52)(H,44,54)(H,46,47)(H,48,49)(H,56,57)/t23-,24-,25-,26-,27-,30-,31-/m0/s1
InChIKey
URKMQYGFUYKRIU-FPDJDMDVSA-N
Compound name
(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

835.3786 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.38588 275.9
[M+Na]+ 858.36782 273.0
[M-H]- 834.37132 281.9
[M+NH4]+ 853.41242 278.5
[M+K]+ 874.34176 266.3
[M+H-H2O]+ 818.37586 254.5
[M+HCOO]- 880.37680 278.8
[M+CH3COO]- 894.39245 281.4
[M+Na-2H]- 856.35327 313.4
[M]+ 835.37805 318.9
[M]- 835.37915 318.9
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.