CID 146684714

[d-asp3]mc-va

Structural Information

Molecular Formula
C44H63N7O12
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)C(C)C)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI
InChI=1S/C44H63N7O12/c1-23(2)37-42(58)49-33(44(61)62)22-35(52)45-27(6)39(55)47-31(17-16-24(3)20-25(4)34(63-10)21-30-14-12-11-13-15-30)26(5)38(54)48-32(43(59)60)18-19-36(53)51(9)29(8)41(57)46-28(7)40(56)50-37/h11-17,20,23,25-28,31-34,37H,8,18-19,21-22H2,1-7,9-10H3,(H,45,52)(H,46,57)(H,47,55)(H,48,54)(H,49,58)(H,50,56)(H,59,60)(H,61,62)/b17-16+,24-20+/t25-,26-,27-,28+,31-,32+,33+,34-,37-/m0/s1
InChIKey
RBZCKDFHDZZPOQ-FTJZKGJUSA-N
Compound name
(5R,8S,11R,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,15,19-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

0
Patents

881.4535 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.46078 286.3
[M+Na]+ 904.44272 286.9
[M-H]- 880.44622 276.2
[M+NH4]+ 899.48732 281.9
[M+K]+ 920.41666 259.8
[M+H-H2O]+ 864.45076 253.3
[M+HCOO]- 926.45170 282.7
[M+CH3COO]- 940.46735 285.4
[M+Na-2H]- 902.42817 289.6
[M]+ 881.45295 292.7
[M]- 881.45405 292.7
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

No patent data available for this compound.