CID 139583605

Chebi:199129

Structural Information

Molecular Formula
C32H45N5O7S
SMILES
CCC[C@@H]1[C@H](C(=O)O[C@H](C(=O)N(C(C(=O)N([C@H](C(=O)N[C@H](C2=NC(=CS2)C(=O)N1)C)C(C)C)C)CC3=CC=C(C=C3)O)C)C)C
InChI
InChI=1S/C32H45N5O7S/c1-9-10-23-18(4)32(43)44-20(6)30(41)36(7)25(15-21-11-13-22(38)14-12-21)31(42)37(8)26(17(2)3)28(40)33-19(5)29-35-24(16-45-29)27(39)34-23/h11-14,16-20,23,25-26,38H,9-10,15H2,1-8H3,(H,33,40)(H,34,39)/t18-,19+,20+,23-,25?,26+/m1/s1
InChIKey
GGYQVLOCMGQKAQ-RJKFGBTCSA-N
Compound name
(2S,5S,11S,14R,15R)-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-5-propan-2-yl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

643.30396 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.31124 256.2
[M+Na]+ 666.29318 261.6
[M-H]- 642.29668 254.0
[M+NH4]+ 661.33778 249.2
[M+K]+ 682.26712 256.4
[M+H-H2O]+ 626.30122 253.5
[M+HCOO]- 688.30216 250.6
[M+CH3COO]- 702.31781 261.6
[M+Na-2H]- 664.27863 241.5
[M]+ 643.30341 255.4
[M]- 643.30451 255.4
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.