CID 171990310

(2s,8s,11s,14r,18s,21r)-18-[(4-hydroxyphenyl)methyl]-8-methyl-11-[(1r)-1-(3-methylbut-2-enoxy)ethyl]-16,23-dithia-6,9,12,19,24,25-hexazatetracyclo[19.2.1.114,17.02,6]pentacosa-1(24),17(25)-diene-7,10,13,20-tetrone

Structural Information

Molecular Formula
C32H42N6O6S2
SMILES
C[C@H]1C(=O)N2CCC[C@H]2C3=N[C@@H](CS3)C(=O)N[C@H](C4=N[C@@H](CS4)C(=O)N[C@H](C(=O)N1)[C@@H](C)OCC=C(C)C)CC5=CC=C(C=C5)O
InChI
InChI=1S/C32H42N6O6S2/c1-17(2)11-13-44-19(4)26-29(42)33-18(3)32(43)38-12-5-6-25(38)31-36-23(16-46-31)27(40)34-22(14-20-7-9-21(39)10-8-20)30-35-24(15-45-30)28(41)37-26/h7-11,18-19,22-26,39H,5-6,12-16H2,1-4H3,(H,33,42)(H,34,40)(H,37,41)/t18-,19+,22-,23-,24-,25-,26-/m0/s1
InChIKey
HYGCVXVJEKLVLE-HVLUCZHFSA-N
Compound name
(2S,8S,11S,14R,18S,21R)-18-[(4-hydroxyphenyl)methyl]-8-methyl-11-[(1R)-1-(3-methylbut-2-enoxy)ethyl]-16,23-dithia-6,9,12,19,24,25-hexazatetracyclo[19.2.1.114,17.02,6]pentacosa-1(24),17(25)-diene-7,10,13,20-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.26074 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.26802 242.1
[M+Na]+ 693.24996 243.9
[M-H]- 669.25346 237.0
[M+NH4]+ 688.29456 240.0
[M+K]+ 709.22390 240.4
[M+H-H2O]+ 653.25800 245.1
[M+HCOO]- 715.25894 229.9
[M+CH3COO]- 729.27459 241.3
[M+Na-2H]- 691.23541 230.3
[M]+ 670.26019 239.5
[M]- 670.26129 239.5
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.