CID 14752800

[admadda5]mc-lr

Structural Information

Molecular Formula
C50H74N10O13
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)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(=O)C)/C
InChI
InChI=1S/C50H74N10O13/c1-26(2)23-38-47(68)59-41(49(71)72)30(6)43(64)56-36(17-14-22-53-50(51)52)46(67)55-35(19-18-27(3)24-28(4)39(73-33(9)61)25-34-15-12-11-13-16-34)29(5)42(63)57-37(48(69)70)20-21-40(62)60(10)32(8)45(66)54-31(7)44(65)58-38/h11-13,15-16,18-19,24,26,28-31,35-39,41H,8,14,17,20-23,25H2,1-7,9-10H3,(H,54,66)(H,55,67)(H,56,64)(H,57,63)(H,58,65)(H,59,68)(H,69,70)(H,71,72)(H4,51,52,53)/b19-18+,27-24+/t28-,29-,30-,31+,35-,36-,37+,38-,39-,41+/m0/s1
InChIKey
DDMJZWZMKZNCTP-RASTYGMGSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-18-[(1E,3E,5S,6S)-6-acetyloxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-15-[3-(diaminomethylideneamino)propyl]-1,5,12,19-tetramethyl-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

1022.5437 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1023.5510 314.0
[M+Na]+ 1045.5329 312.2
[M-H]- 1021.5364 305.5
[M+NH4]+ 1040.5775 309.5
[M+K]+ 1061.5069 288.5
[M+H-H2O]+ 1005.5410 279.7
[M+HCOO]- 1067.5419 309.4
[M+CH3COO]- 1081.5576 311.3
[M+Na-2H]- 1043.5184 324.9
[M]+ 1022.5432 324.0
[M]- 1022.5442 324.0
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.