CID 146684697

Mc-vf

Structural Information

Molecular Formula
C51H69N7O12
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)C(C)C)C(=O)O)C)CC2=CC=CC=C2)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C51H69N7O12/c1-28(2)42-49(65)57-43(51(68)69)32(6)45(61)55-39(26-35-17-13-11-14-18-35)48(64)53-37(22-21-29(3)25-30(4)40(70-10)27-36-19-15-12-16-20-36)31(5)44(60)54-38(50(66)67)23-24-41(59)58(9)34(8)47(63)52-33(7)46(62)56-42/h11-22,25,28,30-33,37-40,42-43H,8,23-24,26-27H2,1-7,9-10H3,(H,52,63)(H,53,64)(H,54,60)(H,55,61)(H,56,62)(H,57,65)(H,66,67)(H,68,69)/b22-21+,29-25+/t30-,31-,32-,33+,37-,38+,39-,40-,42-,43+/m0/s1
InChIKey
PBXDBYLJLRGSMP-LKCZJABDSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-benzyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-8-propan-2-yl-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

971.5004 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 972.50768 298.0
[M+Na]+ 994.48962 300.5
[M-H]- 970.49312 289.5
[M+NH4]+ 989.53422 294.7
[M+K]+ 1010.4636 271.9
[M+H-H2O]+ 954.49766 264.0
[M+HCOO]- 1016.4986 295.1
[M+CH3COO]- 1030.5143 297.5
[M+Na-2H]- 992.47507 302.9
[M]+ 971.49985 309.7
[M]- 971.50095 309.7
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

patents stripe