CID 51340612

813-771-0

Structural Information

Molecular Formula
C35H44N4O6S
SMILES
CC1=C(C(=C(C2=C1OC(CC2)(C)C)C)S(=O)(=O)NC(=NCCC[C@@H](CO)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)N)C
InChI
InChI=1S/C35H44N4O6S/c1-21-22(2)32(23(3)25-16-17-35(4,5)45-31(21)25)46(42,43)39-33(36)37-18-10-11-24(19-40)38-34(41)44-20-30-28-14-8-6-12-26(28)27-13-7-9-15-29(27)30/h6-9,12-15,24,30,40H,10-11,16-20H2,1-5H3,(H,38,41)(H3,36,37,39)/t24-/m0/s1
InChIKey
UAMIBANDUBHNKU-DEOSSOPVSA-N
Compound name
9H-fluoren-9-ylmethyl N-[(2S)-5-[[amino-[(2,2,5,7,8-pentamethyl-3,4-dihydrochromen-6-yl)sulfonylamino]methylidene]amino]-1-hydroxypentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.29816 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.30544 252.7
[M+Na]+ 671.28738 253.5
[M-H]- 647.29088 259.2
[M+NH4]+ 666.33198 257.2
[M+K]+ 687.26132 251.8
[M+H-H2O]+ 631.29542 244.6
[M+HCOO]- 693.29636 260.7
[M+CH3COO]- 707.31201 280.6
[M+Na-2H]- 669.27283 254.0
[M]+ 648.29761 258.8
[M]- 648.29871 258.8
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.