CID 5279201

Bdbm9169

Structural Information

Molecular Formula
C30H43N3O8S
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(OC2CCCC2)S(=O)(=O)C3=CC=C(C=C3)OC)O)NC(=O)OC
InChI
InChI=1S/C30H43N3O8S/c1-30(2,3)27(32-29(36)40-5)28(35)31-25(19-21-11-7-6-8-12-21)26(34)20-33(41-23-13-9-10-14-23)42(37,38)24-17-15-22(39-4)16-18-24/h6-8,11-12,15-18,23,25-27,34H,9-10,13-14,19-20H2,1-5H3,(H,31,35)(H,32,36)/t25-,26+,27+/m0/s1
InChIKey
VMXVHXSZACZJHA-OYUWMTPXSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

605.2771 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.28438 238.8
[M+Na]+ 628.26632 233.3
[M-H]- 604.26982 245.5
[M+NH4]+ 623.31092 240.5
[M+K]+ 644.24026 235.0
[M+H-H2O]+ 588.27436 229.9
[M+HCOO]- 650.27530 248.1
[M+CH3COO]- 664.29095 262.6
[M+Na-2H]- 626.25177 236.4
[M]+ 605.27655 242.9
[M]- 605.27765 242.9
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.