CID 145950954

Mc-ahppar

Structural Information

Molecular Formula
C54H76N10O13
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)CCCC2=CC=C(C=C2)O)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI
InChI=1S/C54H76N10O13/c1-30(28-31(2)43(77-8)29-37-14-10-9-11-15-37)19-24-39-32(3)46(67)62-42(52(73)74)25-26-44(66)64(7)35(6)49(70)58-34(5)48(69)61-40(17-12-16-36-20-22-38(65)23-21-36)51(72)63-45(53(75)76)33(4)47(68)60-41(50(71)59-39)18-13-27-57-54(55)56/h9-11,14-15,19-24,28,31-34,39-43,45,65H,6,12-13,16-18,25-27,29H2,1-5,7-8H3,(H,58,70)(H,59,71)(H,60,68)(H,61,69)(H,62,67)(H,63,72)(H,73,74)(H,75,76)(H4,55,56,57)/b24-19+,30-28+/t31-,32-,33-,34+,39-,40-,41-,42+,43-,45+/m0/s1
InChIKey
WWYZEFPPLXTSCI-FQEDTQHSSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[3-(4-hydroxyphenyl)propyl]-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-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1072.5593 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1073.5666 316.3
[M+Na]+ 1095.5485 316.7
[M-H]- 1071.5520 307.6
[M+NH4]+ 1090.5931 312.5
[M+K]+ 1111.5225 292.9
[M+H-H2O]+ 1055.5566 281.7
[M+HCOO]- 1117.5575 312.3
[M+CH3COO]- 1131.5732 314.2
[M+Na-2H]- 1093.5340 327.2
[M]+ 1072.5588 327.6
[M]- 1072.5598 327.6
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.