CID 102107335

Gobichelin b

Structural Information

Molecular Formula
C30H43N9O10
SMILES
C1C[C@@H](C(=O)N(C1)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CO)NC(=O)C3=CC=CC=C3O
InChI
InChI=1S/C30H43N9O10/c31-10-4-3-7-19(26(44)38-23(15-41)28(46)35-20-8-5-11-39(49)30(20)48)34-27(45)21(12-17-13-32-16-33-17)36-29(47)22(14-40)37-25(43)18-6-1-2-9-24(18)42/h1-2,6,9,13,16,19-23,40-42,49H,3-5,7-8,10-12,14-15,31H2,(H,32,33)(H,34,45)(H,35,46)(H,36,47)(H,37,43)(H,38,44)/t19-,20+,21+,22+,23+/m1/s1
InChIKey
JIICBHNPXOJWNK-QCBQRGATSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[[(2R)-6-amino-1-[[(2S)-3-hydroxy-1-[[(3S)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

689.3133 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.32058 246.8
[M+Na]+ 712.30252 245.0
[M-H]- 688.30602 243.3
[M+NH4]+ 707.34712 246.7
[M+K]+ 728.27646 244.4
[M+H-H2O]+ 672.31056 223.7
[M+HCOO]- 734.31150 247.7
[M+CH3COO]- 748.32715 251.1
[M+Na-2H]- 710.28797 269.7
[M]+ 689.31275 271.8
[M]- 689.31385 271.8
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

No patent data available for this compound.