CID 136948344

Heptaglutamyl folic acid

Structural Information

Molecular Formula
C54H68N14O27
SMILES
C1=CC(=CC=C1C(=O)N(C(=O)[C@H](CCC(=O)O)N)C(C(=O)[C@H](CCC(=O)O)N)(C(=O)OC(=O)[C@H](CCC(=O)O)N)C(C(=O)[C@H](CCC(=O)O)N)(C(=O)[C@H](CCC(=O)O)N)C(C(=O)[C@H](CCC(=O)O)N)(C(=O)[C@H](CCC(=O)O)N)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
InChI
InChI=1S/C54H68N14O27/c55-24(5-12-31(69)70)39(83)52(49(92)93,40(84)25(56)6-13-32(71)72)53(41(85)26(57)7-14-33(73)74,42(86)27(58)8-15-34(75)76)54(43(87)28(59)9-16-35(77)78,50(94)95-48(91)30(61)11-18-37(81)82)68(47(90)29(60)10-17-36(79)80)46(89)21-1-3-22(4-2-21)63-19-23-20-64-44-38(65-23)45(88)67-51(62)66-44/h1-4,20,24-30,63H,5-19,55-61H2,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,92,93)(H3,62,64,66,67,88)/t24-,25-,26-,27-,28-,29-,30-,54?/m0/s1
InChIKey
KNLHIYYNBQALAI-IMYKNWLQSA-N
Compound name
(3S,9S)-3,9-diamino-5,6,6-tris[(2S)-2-amino-4-carboxybutanoyl]-7-[[(2S)-2-amino-4-carboxybutanoyl]-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-[(2S)-2-amino-4-carboxybutanoyl]oxycarbonyl-4,8-dioxoundecane-1,5,11-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1344.4379 Da
Monoisotopic Mass

-25.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1345.4452 315.6
[M+Na]+ 1367.4271 299.5
[M-H]- 1343.4306 321.8
[M+NH4]+ 1362.4717 310.5
[M+K]+ 1383.4011 297.3
[M+H-H2O]+ 1327.4352 285.6
[M+HCOO]- 1389.4361 309.3
[M+CH3COO]- 1403.4518 310.2
[M+Na-2H]- 1365.4126 351.0
[M]+ 1344.4374 308.7
[M]- 1344.4384 308.7
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.