CID 155802049

(2r)-n-[(2r,5s,8s,11s,12s,15s,18s,21r)-2-[(2s)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide

Structural Information

Molecular Formula
C40H62ClN9O12
SMILES
CC[C@H](C)[C@@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N1C2=O)O)CCCN=C(N)N)NC(=O)[C@@H](CO)O)C)C(C)C)CC3=CC(=C(C=C3)OC)Cl)C
InChI
InChI=1S/C40H62ClN9O12/c1-8-20(4)32-38(59)49(6)26(17-22-11-13-28(61-7)23(41)16-22)34(55)47-30(19(2)3)39(60)62-21(5)31(48-35(56)27(52)18-51)36(57)45-24(10-9-15-44-40(42)43)33(54)46-25-12-14-29(53)50(32)37(25)58/h11,13,16,19-21,24-27,29-32,51-53H,8-10,12,14-15,17-18H2,1-7H3,(H,45,57)(H,46,54)(H,47,55)(H,48,56)(H4,42,43,44)/t20-,21-,24-,25-,26-,27+,29+,30-,31-,32+/m0/s1
InChIKey
FSJIJAPZQVZIBD-RXDILXCRSA-N
Compound name
(2R)-N-[(2R,5S,8S,11S,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

895.42065 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 896.42793 285.4
[M+Na]+ 918.40987 285.0
[M-H]- 894.41337 276.1
[M+NH4]+ 913.45447 282.4
[M+K]+ 934.38381 267.9
[M+H-H2O]+ 878.41791 259.6
[M+HCOO]- 940.41885 283.0
[M+CH3COO]- 954.43450 285.7
[M+Na-2H]- 916.39532 302.8
[M]+ 895.42010 296.5
[M]- 895.42120 296.5
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.