CID 16074044

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-1-benzyl-3-[[3-(butylamino)-1h-indazol-5-yl]sulfonyl-isobutyl-amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C32H45N5O7S
SMILES
CCCCNC1=NNC2=C1C=C(C=C2)S(=O)(=O)N(C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)CC(C)C
InChI
InChI=1S/C32H45N5O7S/c1-4-5-14-33-30-25-17-23(11-12-26(25)35-36-30)45(40,41)37(18-21(2)3)19-28(38)27(16-22-9-7-6-8-10-22)34-32(39)44-29-20-43-31-24(29)13-15-42-31/h6-12,17,21,24,27-29,31,38H,4-5,13-16,18-20H2,1-3H3,(H,34,39)(H2,33,35,36)/t24-,27-,28+,29-,31+/m0/s1
InChIKey
RHYNXUHTEJSUKP-JDPPBDGTSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[3-(butylamino)-1H-indazol-5-yl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

643.30396 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.31124 244.6
[M+Na]+ 666.29318 241.7
[M-H]- 642.29668 252.9
[M+NH4]+ 661.33778 245.5
[M+K]+ 682.26712 243.5
[M+H-H2O]+ 626.30122 239.3
[M+HCOO]- 688.30216 251.4
[M+CH3COO]- 702.31781 268.7
[M+Na-2H]- 664.27863 241.4
[M]+ 643.30341 251.2
[M]- 643.30451 251.2
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.