CID 155802220

(2r)-1-acetyl-n-[(2s,3r)-1-[[(2s,5s,8s,11s,12s,15s,18s,21r)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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]amino]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C50H70N8O13
SMILES
C[C@H]1[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)N[C@H](C(=O)O1)C(C)C)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)O)CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]5CCCN5C(=O)C
InChI
InChI=1S/C50H70N8O13/c1-26(2)23-35-43(63)51-34-20-21-39(62)58(48(34)68)38(25-31-13-10-9-11-14-31)49(69)56(8)37(24-32-16-18-33(61)19-17-32)45(65)53-40(27(3)4)50(70)71-29(6)42(47(67)52-35)55-46(66)41(28(5)59)54-44(64)36-15-12-22-57(36)30(7)60/h9-11,13-14,16-19,26-29,34-42,59,61-62H,12,15,20-25H2,1-8H3,(H,51,63)(H,52,67)(H,53,65)(H,54,64)(H,55,66)/t28-,29+,34+,35+,36-,37+,38+,39-,40+,41+,42+/m1/s1
InChIKey
NGRWMTIDCSTQOO-DOXMJLHASA-N
Compound name
(2R)-1-acetyl-N-[(2S,3R)-1-[[(2S,5S,8S,11S,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-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]amino]-3-hydroxy-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

990.5062 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 991.51348 307.6
[M+Na]+ 1013.4954 308.8
[M-H]- 989.49892 301.1
[M+NH4]+ 1008.5400 305.5
[M+K]+ 1029.4694 290.3
[M+H-H2O]+ 973.50346 278.5
[M+HCOO]- 1035.5044 305.5
[M+CH3COO]- 1049.5201 307.6
[M+Na-2H]- 1011.4809 317.1
[M]+ 990.50565 323.8
[M]- 990.50675 323.8
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.