CID 155802101

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

Structural Information

Molecular Formula
C45H61ClN8O14
SMILES
CC[C@H](C)C1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@@H](C(=O)N([C@H](C(=O)N1)CC3=CC(=C(C=C3)O)Cl)C)[C@@H](C)O)O)CCC4=CC=C(C=C4)O)NC(=O)[C@H](CCC(=O)N)NC=O)C
InChI
InChI=1S/C45H61ClN8O14/c1-6-22(2)36-45(67)68-24(4)37(52-39(61)29(48-21-55)14-17-34(47)59)42(64)49-30(13-9-25-7-11-27(57)12-8-25)40(62)50-31-15-18-35(60)54(43(31)65)38(23(3)56)44(66)53(5)32(41(63)51-36)20-26-10-16-33(58)28(46)19-26/h7-8,10-12,16,19,21-24,29-32,35-38,56-58,60H,6,9,13-15,17-18,20H2,1-5H3,(H2,47,59)(H,48,55)(H,49,64)(H,50,62)(H,51,63)(H,52,61)/t22-,23+,24+,29-,30-,31-,32-,35+,36?,37-,38+/m0/s1
InChIKey
HVJQTJPQRUVUKC-TYKAZTJCSA-N
Compound name
(2S)-N-[(2R,5S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-5-[(3-chloro-4-hydroxyphenyl)methyl]-21-hydroxy-2-[(1R)-1-hydroxyethyl]-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-formamidopentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

972.3996 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.40688 290.7
[M+Na]+ 995.38882 291.7
[M-H]- 971.39232 283.1
[M+NH4]+ 990.43342 288.4
[M+K]+ 1011.3628 272.8
[M+H-H2O]+ 955.39686 264.3
[M+HCOO]- 1017.3978 288.9
[M+CH3COO]- 1031.4135 291.4
[M+Na-2H]- 993.37427 307.2
[M]+ 972.39905 303.5
[M]- 972.40015 303.5
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.