CID 9896592

2-[[(2s)-2-[[(2s)-2-[(2,5-dimethylphenyl)methoxycarbonylamino]-5-[[(z)-n'-(p-tolylsulfonyl)carbamimidoyl]amino]pentanoyl]amino]-3-methyl-butanoyl]amino]-n,4-dimethyl-pentan-1-imine oxide

Structural Information

Molecular Formula
C35H53N7O7S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCC[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NC(CC(C)C)/C=[N+](/C)\[O-])NC(=O)OCC2=C(C=CC(=C2)C)C)N
InChI
InChI=1S/C35H53N7O7S/c1-22(2)18-28(20-42(8)46)38-33(44)31(23(3)4)40-32(43)30(39-35(45)49-21-27-19-25(6)11-14-26(27)7)10-9-17-37-34(36)41-50(47,48)29-15-12-24(5)13-16-29/h11-16,19-20,22-23,28,30-31H,9-10,17-18,21H2,1-8H3,(H,38,44)(H,39,45)(H,40,43)(H3,36,37,41)/b42-20-/t28?,30-,31-/m0/s1
InChIKey
WGTMZJGNRSEEET-OBCGXHJMSA-N
Compound name
2-[[(2S)-2-[[(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,5-dimethylphenyl)methoxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-N,4-dimethylpentan-1-imine oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

715.37274 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.38002 255.6
[M+Na]+ 738.36196 272.7
[M-H]- 714.36546 272.1
[M+NH4]+ 733.40656 269.6
[M+K]+ 754.33590 267.4
[M+H-H2O]+ 698.37000 248.2
[M+HCOO]- 760.37094 247.4
[M+CH3COO]- 774.38659 289.5
[M+Na-2H]- 736.34741 300.0
[M]+ 715.37219 241.8
[M]- 715.37329 241.8
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.