CID 155801670

[d-asp3]mc-lf

Structural Information

Molecular Formula
C51H69N7O12
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[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)CC(C)C)C(=O)O)CC2=CC=CC=C2)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C51H69N7O12/c1-29(2)24-39-48(64)57-41(51(68)69)28-43(59)53-40(26-35-16-12-10-13-17-35)49(65)54-37(21-20-30(3)25-31(4)42(70-9)27-36-18-14-11-15-19-36)32(5)45(61)55-38(50(66)67)22-23-44(60)58(8)34(7)47(63)52-33(6)46(62)56-39/h10-21,25,29,31-33,37-42H,7,22-24,26-28H2,1-6,8-9H3,(H,52,63)(H,53,59)(H,54,65)(H,55,61)(H,56,62)(H,57,64)(H,66,67)(H,68,69)/b21-20+,30-25+/t31-,32-,33+,37-,38+,39-,40-,41+,42-/m0/s1
InChIKey
BWSABZLQEYMURK-BMUDUOPCSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-15-benzyl-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

971.5004 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 972.50768 297.0
[M+Na]+ 994.48962 299.2
[M-H]- 970.49312 288.3
[M+NH4]+ 989.53422 293.6
[M+K]+ 1010.4636 271.1
[M+H-H2O]+ 954.49766 262.7
[M+HCOO]- 1016.4986 294.1
[M+CH3COO]- 1030.5143 296.5
[M+Na-2H]- 992.47507 301.5
[M]+ 971.49985 308.3
[M]- 971.50095 308.3
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.