CID 129867

Dgsynq

Structural Information

Molecular Formula
C30H36N6O14S2
SMILES
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)[C@@](CS)(C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[C@@](CS)(C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C30H36N6O14S2/c31-15(25(45)46)5-7-17(37)35-29(11-51,27(49)33-9-19(39)40)21-22(24(44)14-4-2-1-3-13(14)23(21)43)30(12-52,28(50)34-10-20(41)42)36-18(38)8-6-16(32)26(47)48/h1-4,15-16,51-52H,5-12,31-32H2,(H,33,49)(H,34,50)(H,35,37)(H,36,38)(H,39,40)(H,41,42)(H,45,46)(H,47,48)/t15-,16-,29-,30-/m0/s1
InChIKey
PYPHCUPQHPLOPW-RMYXUZSKSA-N
Compound name
(2S)-2-amino-5-[[(2S)-2-[3-[(2S)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]-1,4-dioxonaphthalen-2-yl]-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

768.1731 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.18038 245.4
[M+Na]+ 791.16232 252.5
[M+NH4]+ 786.20692 251.5
[M+K]+ 807.13626 246.1
[M-H]- 767.16582 244.8
[M+Na-2H]- 789.14777 273.1
[M]+ 768.17255 249.8
[M]- 768.17365 249.8
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

patents stripe