CID 91070006

Ns00072883

Structural Information

Molecular Formula
C38H43N5O9
SMILES
CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=C(C5=C(C(=C(N5)C=C1N2)C)C(=O)O)CC(=O)N[C@@H](CC(=O)O)C(=O)O)N4)CCC(=O)O)C)C)C=C)C
InChI
InChI=1S/C38H43N5O9/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24/h7,12-14,18,22,30,39-40,42-43H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)/t18-,22-,30-/m0/s1
InChIKey
FYDQPOMCQYVQAK-BRXYURPTSA-N
Compound name
(2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-5-yl]acetyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

78
References

451
Patents

713.3061 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.31338 266.0
[M+Na]+ 736.29532 273.8
[M-H]- 712.29882 265.1
[M+NH4]+ 731.33992 268.5
[M+K]+ 752.26926 268.3
[M+H-H2O]+ 696.30336 243.4
[M+HCOO]- 758.30430 269.2
[M+CH3COO]- 772.31995 272.1
[M+Na-2H]- 734.28077 260.9
[M]+ 713.30555 289.0
[M]- 713.30665 289.0
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

patents stripe